1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C31H32Cl2N6O4 — CID 156848118

About 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 156848118) has the molecular formula C31H32Cl2N6O4 and a molecular weight of 623.54 g/mol. Its IUPAC name is 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 156848118
• Molecular Formula: C31H32Cl2N6O4
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.19
• IUPAC Name: 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(CCN1CCC1)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cn1
• InChI: InChI=1S/C31H32Cl2N6O4/c1-36(13-14-37-10-4-11-37)28-8-7-20(17-35-28)39-18-23(31(41)42)29(40)22-15-25(33)27(16-26(22)39)38-12-3-5-21(38)19-43-30-24(32)6-2-9-34-30/h2,6-9,15-18,21H,3-5,10-14,19H2,1H3,(H,41,42)/t21-/m1/s1
• InChIKey: PXXXZMINGNYHCH-OAQYLSRUSA-N
• XLogP: 4.98
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 156848118) is 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN(CCN1CCC1)c1ccc(-n2cc(C(=O)O)c(=O)c3cc(Cl)c(N4CCC[C@@H]4COc4ncccc4Cl)cc32)cn1.

What is the InChIKey of 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PXXXZMINGNYHCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32Cl2N6O4/c1-36(13-14-37-10-4-11-37)28-8-7-20(17-35-28)39-18-23(31(41)42)29(40)22-15-25(33)27(16-26(22)39)38-12-3-5-21(38)19-43-30-24(32)6-2-9-34-30/h2,6-9,15-18,21H,3-5,10-14,19H2,1H3,(H,41,42)/t21-/m1/s1.

What are the key properties of 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 623.54 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(azetidin-1-yl)ethyl-methylamino]-3-pyridinyl]-6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 156848118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).